Molecule card · MolClass #21979

3585

3585: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21979
InChIKey: FGEKTDPMDPPKAS-OFVILXPXSA-N
Canonical SMILES: CCCCN(CC(=O)OCC)C(=O)C(CC(=O)NCC1CCCN(C1)C(=N)N)NS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C29H42N6O6S/c1-3-5-14-34(20-27(37)41-4-2)28(38)25(17-26(36)32-18-21-9-8-15-35(19-21)29(30)31)33-42(39,40)24-13-12-22-10-6-7-11-23(22)16-24/h6-7,10-13,16,21,25,33H,3-5,8-9,14-15,17-20H2,1-2H3,(H3,30,31)(H,32,36)/t21-,25-/m0/s1
Stored Murcko scaffold: S(NCC[CH]NCC1CNCCC1)c2ccc3ccccc3c2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

1169#19658
2733#21161
3623#22016

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.748 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.388; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3585